CAS RN: 80087-70-3
2(3H)-Benzothiazolethione,5,6-dimethyl-(9CI)
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS80087-70-3
- Purity/Analytical Methods: >99.0%
80087-70-3 / 5,6-dimethyl-3H-1,3-benzothiazole-2-thione
Basic Information
CAS
80087-70-3
Multi CAS
No
Molecular Formula
C9H9NS2
Molecular Weight
195.300000
Exact Mass
195.017642
InChI
InChI=1S/C9H9NS2/c1-5-3-7-8(4-6(5)2)12-9(11)10-7/h3-4H,1-2H3,(H,10,11)
InChIKey
FFQWZJULSCUVRK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.22
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.48
TPSA
15.79
LogP / Solubility
WLOGP
3.58
MLOGP
3.15
XLogP3
3.1
Consensus LogP
3.28
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.37
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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